REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p32_1_A DATA FIRST_RESID 74 DATA SEQUENCE MHTDGDKAFV DFLSDEIKEE RKIQKHKTLP KMSGGWELEL NGTEAKLVRK DATA SEQUENCE VAGEKITVTF NINNSIPXXX XXXXXXXXXX XXXXXXXXLT STPNFVVEVI DATA SEQUENCE KNDDGKKALV LDCHYPEXXX XXXDEAESDI FSIREVSFQS TGESEWKDTN DATA SEQUENCE YTLNTDSLDW ALYDHLMDFL ADRGVDNTFA DELVELSTAL EHQEYITFLE DATA SEQUENCE DLKSFVKSQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 74 M HA 0.000 nan 4.480 nan 0.000 0.227 74 M C 0.000 176.317 176.300 0.028 0.000 1.140 74 M CA 0.000 55.305 55.300 0.008 0.000 0.988 74 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 75 H N 3.609 122.657 119.070 -0.037 0.000 2.917 75 H HA 0.415 4.971 4.556 -0.000 0.000 0.279 75 H C -1.082 174.240 175.328 -0.011 0.000 1.211 75 H CA 0.308 56.336 56.048 -0.034 0.000 1.534 75 H CB 1.074 30.811 29.762 -0.042 0.000 1.581 75 H HN 0.858 nan 8.280 nan 0.000 0.510 76 T N 0.279 114.791 114.554 -0.070 0.000 2.824 76 T HA 0.096 4.446 4.350 -0.000 0.000 0.277 76 T C 1.173 175.870 174.700 -0.005 0.000 0.975 76 T CA -0.624 61.471 62.100 -0.009 0.000 0.966 76 T CB 1.300 70.159 68.868 -0.015 0.000 1.054 76 T HN 0.329 nan 8.240 nan 0.000 0.533 77 D N 0.747 121.161 120.400 0.023 0.000 2.144 77 D HA -0.024 4.615 4.640 -0.000 0.000 0.199 77 D C 2.251 178.562 176.300 0.018 0.000 0.984 77 D CA 1.497 55.516 54.000 0.032 0.000 0.834 77 D CB -0.767 40.050 40.800 0.028 0.000 0.955 77 D HN 0.818 nan 8.370 nan 0.000 0.465 78 G N 1.136 109.938 108.800 0.005 0.000 2.422 78 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 78 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 78 G C 1.322 176.247 174.900 0.042 0.000 1.146 78 G CA 0.621 45.728 45.100 0.011 0.000 0.769 78 G HN 0.144 nan 8.290 nan 0.000 0.547 79 D N 0.795 121.180 120.400 -0.024 0.000 2.144 79 D HA -0.048 4.591 4.640 -0.000 0.000 0.200 79 D C 2.436 178.703 176.300 -0.056 0.000 0.978 79 D CA 0.819 54.771 54.000 -0.080 0.000 0.833 79 D CB -0.110 40.450 40.800 -0.400 0.000 0.961 79 D HN 0.322 nan 8.370 nan 0.000 0.470 80 K N 0.810 121.189 120.400 -0.036 0.000 2.057 80 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 80 K C 2.175 178.842 176.600 0.112 0.000 1.050 80 K CA 1.069 57.406 56.287 0.083 0.000 0.935 80 K CB -0.042 32.536 32.500 0.131 0.000 0.715 80 K HN 0.006 nan 8.250 nan 0.000 0.439 81 A N 1.180 124.064 122.820 0.107 0.000 1.933 81 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 81 A C 1.961 179.680 177.584 0.226 0.000 1.175 81 A CA 1.038 53.149 52.037 0.123 0.000 0.628 81 A CB -0.573 18.465 19.000 0.063 0.000 0.814 81 A HN 0.266 nan 8.150 nan 0.000 0.444 82 F N 0.812 120.788 119.950 0.042 0.000 2.102 82 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 82 F C 2.367 178.244 175.800 0.127 0.000 1.105 82 F CA 1.428 59.479 58.000 0.085 0.000 1.239 82 F CB -0.696 38.323 39.000 0.032 0.000 0.991 82 F HN 0.047 nan 8.300 nan 0.000 0.474 83 V N 0.228 120.274 119.914 0.220 0.000 2.407 83 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 83 V C 2.103 178.267 176.094 0.116 0.000 1.055 83 V CA 2.130 64.476 62.300 0.077 0.000 1.049 83 V CB -0.802 31.044 31.823 0.037 0.000 0.662 83 V HN 0.296 nan 8.190 nan 0.000 0.455 84 D N -0.450 120.046 120.400 0.159 0.000 2.097 84 D HA -0.247 4.393 4.640 -0.000 0.000 0.195 84 D C 1.959 178.357 176.300 0.163 0.000 0.989 84 D CA 1.370 55.449 54.000 0.132 0.000 0.827 84 D CB -0.168 40.711 40.800 0.132 0.000 0.966 84 D HN 0.362 nan 8.370 nan 0.000 0.456 85 F N 0.863 120.878 119.950 0.109 0.000 2.095 85 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 85 F C 1.812 177.674 175.800 0.104 0.000 1.104 85 F CA 1.356 59.423 58.000 0.112 0.000 1.232 85 F CB -0.415 38.674 39.000 0.149 0.000 0.987 85 F HN 0.013 nan 8.300 nan 0.000 0.475 86 L N -0.554 120.666 121.223 -0.004 0.000 2.017 86 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 86 L C 2.571 179.326 176.870 -0.191 0.000 1.073 86 L CA 1.433 56.168 54.840 -0.176 0.000 0.745 86 L CB -1.121 40.899 42.059 -0.065 0.000 0.894 86 L HN 0.089 nan 8.230 nan 0.000 0.432 87 S N -0.101 115.537 115.700 -0.102 0.000 2.372 87 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 87 S C 1.538 176.075 174.600 -0.106 0.000 1.044 87 S CA 1.800 59.949 58.200 -0.086 0.000 1.050 87 S CB -0.323 62.853 63.200 -0.041 0.000 0.901 87 S HN 0.468 nan 8.310 nan 0.000 0.447 88 D N 0.339 120.668 120.400 -0.119 0.000 2.249 88 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 88 D C 2.027 178.225 176.300 -0.170 0.000 0.962 88 D CA 0.455 54.387 54.000 -0.113 0.000 0.860 88 D CB -0.181 40.578 40.800 -0.068 0.000 0.955 88 D HN 0.265 nan 8.370 nan 0.000 0.505 89 E N 0.799 120.810 120.200 -0.314 0.000 2.047 89 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 89 E C 2.432 178.923 176.600 -0.182 0.000 0.987 89 E CA 0.220 56.424 56.400 -0.327 0.000 0.799 89 E CB -0.121 29.210 29.700 -0.616 0.000 0.752 89 E HN 0.361 nan 8.360 nan 0.000 0.449 90 I N 1.174 121.632 120.570 -0.186 0.000 2.091 90 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 90 I C 2.399 178.464 176.117 -0.087 0.000 1.061 90 I CA 1.489 62.710 61.300 -0.133 0.000 1.317 90 I CB -0.286 37.636 38.000 -0.130 0.000 1.031 90 I HN 0.053 nan 8.210 nan 0.000 0.401 91 K N 0.345 120.696 120.400 -0.081 0.000 2.044 91 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 91 K C 2.092 178.664 176.600 -0.046 0.000 1.049 91 K CA 1.384 57.636 56.287 -0.057 0.000 0.927 91 K CB -0.196 32.273 32.500 -0.050 0.000 0.713 91 K HN 0.279 nan 8.250 nan 0.000 0.443 92 E N 0.908 121.080 120.200 -0.046 0.000 2.077 92 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 92 E C 2.013 178.606 176.600 -0.012 0.000 0.989 92 E CA 1.080 57.466 56.400 -0.023 0.000 0.800 92 E CB -0.011 29.677 29.700 -0.019 0.000 0.746 92 E HN 0.299 nan 8.360 nan 0.000 0.452 93 E N 0.655 120.850 120.200 -0.007 0.000 2.051 93 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 93 E C 2.179 178.772 176.600 -0.011 0.000 0.991 93 E CA 0.710 57.124 56.400 0.025 0.000 0.799 93 E CB -0.324 29.412 29.700 0.061 0.000 0.748 93 E HN 0.231 nan 8.360 nan 0.000 0.449 94 R N 0.685 121.167 120.500 -0.031 0.000 2.105 94 R HA -0.099 4.241 4.340 -0.000 0.000 0.239 94 R C 2.280 178.528 176.300 -0.088 0.000 1.135 94 R CA 0.975 57.044 56.100 -0.051 0.000 0.967 94 R CB -0.021 30.249 30.300 -0.050 0.000 0.861 94 R HN 0.016 nan 8.270 nan 0.000 0.442 95 K N 0.712 121.067 120.400 -0.076 0.000 2.001 95 K HA -0.079 4.240 4.320 -0.000 0.000 0.208 95 K C 2.141 178.657 176.600 -0.141 0.000 1.048 95 K CA 1.210 57.438 56.287 -0.098 0.000 0.932 95 K CB -0.394 32.086 32.500 -0.034 0.000 0.715 95 K HN 0.193 nan 8.250 nan 0.000 0.437 96 I N 1.157 121.694 120.570 -0.054 0.000 2.045 96 I HA -0.310 3.859 4.170 -0.000 0.000 0.233 96 I C 2.507 178.589 176.117 -0.058 0.000 1.048 96 I CA 1.383 62.683 61.300 -0.001 0.000 1.313 96 I CB -0.481 37.517 38.000 -0.004 0.000 1.043 96 I HN 0.125 nan 8.210 nan 0.000 0.393 97 Q N 1.664 121.393 119.800 -0.119 0.000 2.515 97 Q HA -0.175 4.164 4.340 -0.000 0.000 0.215 97 Q C 1.231 177.145 176.000 -0.144 0.000 0.983 97 Q CA 1.252 56.963 55.803 -0.152 0.000 0.905 97 Q CB -0.415 28.218 28.738 -0.174 0.000 0.961 97 Q HN 0.246 nan 8.270 nan 0.000 0.503 98 K N -0.249 119.994 120.400 -0.261 0.000 3.006 98 K HA -0.009 4.311 4.320 -0.000 0.000 0.262 98 K C -0.394 175.889 176.600 -0.529 0.000 1.289 98 K CA 0.078 56.171 56.287 -0.324 0.000 1.245 98 K CB -0.077 32.235 32.500 -0.312 0.000 1.614 98 K HN 0.305 nan 8.250 nan 0.000 0.322 99 H N -1.022 118.031 119.070 -0.028 0.000 3.429 99 H HA 0.057 4.613 4.556 -0.000 0.000 0.230 99 H C 0.751 176.067 175.328 -0.020 0.000 0.948 99 H CA -0.066 55.969 56.048 -0.023 0.000 1.035 99 H CB 0.459 30.205 29.762 -0.027 0.000 1.350 99 H HN 0.095 nan 8.280 nan 0.000 0.600 100 K N 1.342 121.793 120.400 0.084 0.000 2.520 100 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 100 K C 0.620 177.239 176.600 0.032 0.000 1.043 100 K CA 0.941 57.255 56.287 0.043 0.000 0.944 100 K CB -0.503 32.009 32.500 0.020 0.000 0.770 100 K HN 0.197 nan 8.250 nan 0.000 0.480 101 T N 0.537 115.109 114.554 0.031 0.000 4.700 101 T HA -0.245 4.105 4.350 -0.000 0.000 0.326 101 T C -0.307 174.404 174.700 0.019 0.000 0.923 101 T CA 0.901 63.015 62.100 0.023 0.000 2.025 101 T CB -1.809 67.076 68.868 0.028 0.000 2.058 101 T HN 0.386 nan 8.240 nan 0.000 0.896 102 L N -1.496 119.738 121.223 0.018 0.000 2.728 102 L HA -0.104 4.236 4.340 -0.000 0.000 0.527 102 L C -1.597 175.283 176.870 0.017 0.000 1.002 102 L CA -0.528 54.324 54.840 0.020 0.000 1.273 102 L CB -0.693 41.379 42.059 0.021 0.000 1.435 102 L HN 0.162 nan 8.230 nan 0.000 0.711 103 P HA 0.088 nan 4.420 nan 0.000 0.264 103 P C -0.751 176.551 177.300 0.003 0.000 1.193 103 P CA 0.141 63.240 63.100 -0.001 0.000 0.763 103 P CB 0.830 32.517 31.700 -0.021 0.000 0.810 104 K N 3.895 124.301 120.400 0.010 0.000 2.138 104 K HA 0.544 4.863 4.320 -0.000 0.000 0.263 104 K C 0.350 176.965 176.600 0.026 0.000 0.965 104 K CA -0.624 55.678 56.287 0.026 0.000 0.868 104 K CB 1.652 34.172 32.500 0.033 0.000 1.083 104 K HN 0.549 nan 8.250 nan 0.000 0.443 105 M N 1.195 120.828 119.600 0.056 0.000 2.383 105 M HA 0.236 4.716 4.480 -0.000 0.000 0.325 105 M C 0.169 176.574 176.300 0.174 0.000 1.092 105 M CA -0.848 54.500 55.300 0.081 0.000 0.961 105 M CB 2.029 34.651 32.600 0.037 0.000 1.672 105 M HN 0.596 nan 8.290 nan 0.000 0.438 106 S N 0.754 116.559 115.700 0.174 0.000 2.617 106 S HA 0.777 5.247 4.470 -0.000 0.000 0.269 106 S C 0.936 175.718 174.600 0.302 0.000 1.292 106 S CA 0.280 58.590 58.200 0.184 0.000 1.010 106 S CB 1.380 64.656 63.200 0.126 0.000 0.944 106 S HN 1.121 nan 8.310 nan 0.000 0.536 107 G N 0.119 109.024 108.800 0.174 0.000 2.255 107 G HA2 0.252 4.212 3.960 -0.000 0.000 0.196 107 G HA3 0.252 4.212 3.960 -0.000 0.000 0.196 107 G C 0.976 175.777 174.900 -0.166 0.000 0.998 107 G CA 0.241 45.377 45.100 0.060 0.000 0.656 107 G HN 2.325 nan 8.290 nan 0.000 0.490 108 G N -1.032 107.756 108.800 -0.020 0.000 2.137 108 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 108 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 108 G C 0.332 175.188 174.900 -0.073 0.000 1.002 108 G CA 0.422 45.481 45.100 -0.068 0.000 0.702 108 G HN 1.124 nan 8.290 nan 0.000 0.515 109 W N 0.434 121.764 121.300 0.050 0.000 2.170 109 W HA 0.574 5.234 4.660 -0.001 0.000 0.336 109 W C 0.813 177.363 176.519 0.052 0.000 1.283 109 W CA -0.175 57.208 57.345 0.063 0.000 1.224 109 W CB 0.614 30.149 29.460 0.125 0.000 1.132 109 W HN 0.229 nan 8.180 nan 0.000 0.571 110 E N 2.273 122.645 120.200 0.287 0.000 2.187 110 E HA 0.320 4.669 4.350 -0.000 0.000 0.268 110 E C -1.526 175.180 176.600 0.176 0.000 0.896 110 E CA -1.184 55.321 56.400 0.176 0.000 0.766 110 E CB 1.293 31.056 29.700 0.104 0.000 1.142 110 E HN 0.375 nan 8.360 nan 0.000 0.408 111 L N 4.338 125.637 121.223 0.127 0.000 2.278 111 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 111 L C -0.906 175.995 176.870 0.053 0.000 1.072 111 L CA 0.303 55.196 54.840 0.089 0.000 0.819 111 L CB 0.756 42.857 42.059 0.070 0.000 1.176 111 L HN 0.508 nan 8.230 nan 0.000 0.435 112 E N 5.663 125.884 120.200 0.035 0.000 2.149 112 E HA 0.323 4.672 4.350 -0.000 0.000 0.255 112 E C -1.270 175.317 176.600 -0.022 0.000 0.888 112 E CA -0.650 55.759 56.400 0.014 0.000 0.742 112 E CB 1.700 31.415 29.700 0.025 0.000 1.164 112 E HN 0.444 nan 8.360 nan 0.000 0.422 113 L N 3.119 124.327 121.223 -0.025 0.000 2.334 113 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 113 L C -0.736 176.113 176.870 -0.035 0.000 1.036 113 L CA -0.249 54.561 54.840 -0.050 0.000 0.807 113 L CB 1.357 43.393 42.059 -0.039 0.000 1.231 113 L HN 0.459 nan 8.230 nan 0.000 0.438 114 N N 3.607 122.279 118.700 -0.047 0.000 2.594 114 N HA 0.451 5.191 4.740 -0.000 0.000 0.280 114 N C 0.181 175.673 175.510 -0.031 0.000 1.156 114 N CA 0.321 53.354 53.050 -0.029 0.000 0.831 114 N CB 0.807 39.279 38.487 -0.024 0.000 1.379 114 N HN 0.963 nan 8.380 nan 0.000 0.536 115 G N 2.113 110.903 108.800 -0.017 0.000 2.591 115 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.298 115 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.298 115 G C 0.822 175.706 174.900 -0.025 0.000 1.195 115 G CA 0.899 45.992 45.100 -0.011 0.000 0.989 115 G HN 0.713 nan 8.290 nan 0.000 0.551 116 T N -0.916 113.620 114.554 -0.030 0.000 3.100 116 T HA 0.345 4.695 4.350 -0.000 0.000 0.253 116 T C 0.841 175.487 174.700 -0.091 0.000 1.118 116 T CA 1.472 63.547 62.100 -0.041 0.000 1.058 116 T CB 0.273 69.126 68.868 -0.025 0.000 0.953 116 T HN 0.762 nan 8.240 nan 0.000 0.515 117 E N 1.263 121.402 120.200 -0.101 0.000 2.130 117 E HA 0.546 4.896 4.350 -0.000 0.000 0.284 117 E C -0.783 175.672 176.600 -0.243 0.000 1.018 117 E CA -0.689 55.617 56.400 -0.157 0.000 0.817 117 E CB 0.720 30.368 29.700 -0.086 0.000 1.078 117 E HN 0.462 nan 8.360 nan 0.000 0.396 118 A N 5.099 127.624 122.820 -0.492 0.000 2.337 118 A HA 0.549 4.869 4.320 -0.000 0.000 0.329 118 A C -0.839 176.458 177.584 -0.478 0.000 1.146 118 A CA -0.757 50.934 52.037 -0.576 0.000 0.800 118 A CB 1.057 19.471 19.000 -0.977 0.000 1.220 118 A HN 0.650 nan 8.150 nan 0.000 0.472 119 K N 1.861 122.139 120.400 -0.202 0.000 2.471 119 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 119 K C -1.597 175.039 176.600 0.059 0.000 0.938 119 K CA -0.252 56.009 56.287 -0.043 0.000 0.796 119 K CB 2.090 34.592 32.500 0.002 0.000 1.161 119 K HN 0.627 nan 8.250 nan 0.000 0.425 120 L N 3.506 124.816 121.223 0.146 0.000 2.287 120 L HA 0.487 4.826 4.340 -0.000 0.000 0.287 120 L C -0.613 176.516 176.870 0.432 0.000 1.022 120 L CA -1.072 53.924 54.840 0.259 0.000 0.814 120 L CB 1.548 43.680 42.059 0.122 0.000 1.217 120 L HN 0.253 nan 8.230 nan 0.000 0.420 121 V N 3.933 124.104 119.914 0.428 0.000 2.628 121 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 121 V C -0.284 175.924 176.094 0.189 0.000 1.045 121 V CA -0.695 61.794 62.300 0.314 0.000 0.905 121 V CB 2.170 34.083 31.823 0.150 0.000 0.997 121 V HN 0.770 nan 8.190 nan 0.000 0.436 122 R N 2.874 123.347 120.500 -0.044 0.000 2.604 122 R HA 0.588 4.927 4.340 -0.000 0.000 0.270 122 R C -1.599 174.549 176.300 -0.253 0.000 1.052 122 R CA -0.746 55.133 56.100 -0.368 0.000 0.902 122 R CB 2.111 31.716 30.300 -1.158 0.000 1.233 122 R HN 0.744 nan 8.270 nan 0.000 0.455 123 K N 2.461 122.727 120.400 -0.223 0.000 2.318 123 K HA 0.580 4.900 4.320 -0.000 0.000 0.249 123 K C -0.950 175.551 176.600 -0.164 0.000 0.942 123 K CA -0.920 55.275 56.287 -0.152 0.000 0.808 123 K CB 2.480 34.925 32.500 -0.093 0.000 1.189 123 K HN 0.427 nan 8.250 nan 0.000 0.428 124 V N -2.032 117.803 119.914 -0.131 0.000 3.182 124 V HA 0.730 4.850 4.120 -0.000 0.000 0.308 124 V C -0.543 175.503 176.094 -0.080 0.000 1.240 124 V CA -1.420 60.809 62.300 -0.118 0.000 1.063 124 V CB 1.423 33.162 31.823 -0.139 0.000 1.076 124 V HN 0.856 nan 8.190 nan 0.000 0.446 125 A N 0.827 123.607 122.820 -0.067 0.000 2.563 125 A HA 0.444 4.764 4.320 -0.000 0.000 0.256 125 A C 1.681 179.244 177.584 -0.036 0.000 1.056 125 A CA 1.050 53.060 52.037 -0.046 0.000 0.775 125 A CB -1.281 17.696 19.000 -0.039 0.000 0.973 125 A HN 2.908 nan 8.150 nan 0.000 0.516 126 G N 2.036 110.820 108.800 -0.026 0.000 2.175 126 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 126 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 126 G C -0.034 174.861 174.900 -0.009 0.000 0.979 126 G CA 1.000 46.093 45.100 -0.013 0.000 0.663 126 G HN 0.977 nan 8.290 nan 0.000 0.533 127 E N -1.111 119.074 120.200 -0.025 0.000 2.383 127 E HA 0.590 4.940 4.350 -0.000 0.000 0.275 127 E C -0.668 175.912 176.600 -0.034 0.000 0.918 127 E CA -0.961 55.428 56.400 -0.020 0.000 0.764 127 E CB 1.940 31.623 29.700 -0.028 0.000 1.252 127 E HN 0.135 nan 8.360 nan 0.000 0.449 128 K N 2.581 122.973 120.400 -0.014 0.000 2.376 128 K HA 0.432 4.752 4.320 -0.000 0.000 0.257 128 K C -1.251 175.352 176.600 0.005 0.000 0.939 128 K CA -0.592 55.686 56.287 -0.014 0.000 0.809 128 K CB 0.860 33.363 32.500 0.006 0.000 1.121 128 K HN 0.353 nan 8.250 nan 0.000 0.425 129 I N 3.510 124.076 120.570 -0.005 0.000 2.378 129 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 129 I C -0.398 175.831 176.117 0.186 0.000 0.992 129 I CA -0.556 60.781 61.300 0.063 0.000 1.154 129 I CB 1.489 39.494 38.000 0.009 0.000 1.315 129 I HN 0.593 nan 8.210 nan 0.000 0.448 130 T N 5.470 120.140 114.554 0.194 0.000 2.881 130 T HA 0.574 4.923 4.350 -0.000 0.000 0.290 130 T C -0.330 174.490 174.700 0.199 0.000 1.000 130 T CA -0.478 61.753 62.100 0.217 0.000 0.978 130 T CB 2.427 71.376 68.868 0.135 0.000 0.997 130 T HN 0.211 nan 8.240 nan 0.000 0.443 131 V N 3.606 123.641 119.914 0.202 0.000 2.409 131 V HA 0.549 4.668 4.120 -0.000 0.000 0.291 131 V C 0.043 176.270 176.094 0.221 0.000 1.020 131 V CA -0.622 61.792 62.300 0.189 0.000 0.848 131 V CB 1.722 33.602 31.823 0.095 0.000 0.990 131 V HN 0.996 nan 8.190 nan 0.000 0.430 132 T N 6.245 120.946 114.554 0.245 0.000 2.829 132 T HA 0.835 5.185 4.350 -0.000 0.000 0.280 132 T C -0.718 174.170 174.700 0.314 0.000 0.999 132 T CA -0.280 61.923 62.100 0.172 0.000 0.983 132 T CB 1.166 70.099 68.868 0.108 0.000 0.968 132 T HN 0.609 nan 8.240 nan 0.000 0.446 133 F N 0.200 120.214 119.950 0.106 0.000 2.654 133 F HA 0.670 5.196 4.527 -0.001 0.000 0.308 133 F C -1.315 174.526 175.800 0.068 0.000 1.108 133 F CA -1.180 56.891 58.000 0.118 0.000 0.957 133 F CB 1.472 40.558 39.000 0.144 0.000 1.309 133 F HN 0.343 nan 8.300 nan 0.000 0.446 134 N N 2.771 121.585 118.700 0.190 0.000 2.372 134 N HA 0.366 5.106 4.740 -0.000 0.000 0.291 134 N C 0.669 176.283 175.510 0.174 0.000 1.024 134 N CA -0.664 52.428 53.050 0.070 0.000 0.873 134 N CB 1.953 40.472 38.487 0.054 0.000 1.206 134 N HN 0.971 nan 8.380 nan 0.000 0.486 135 I N -0.414 120.228 120.570 0.120 0.000 3.001 135 I HA 0.100 4.270 4.170 -0.000 0.000 0.268 135 I C -0.017 176.125 176.117 0.042 0.000 1.267 135 I CA 0.039 61.415 61.300 0.126 0.000 1.472 135 I CB -0.220 37.837 38.000 0.095 0.000 1.089 135 I HN 0.149 nan 8.210 nan 0.000 0.468 136 N N 3.318 122.030 118.700 0.021 0.000 2.492 136 N HA -0.080 4.660 4.740 -0.000 0.000 0.260 136 N C 0.297 175.803 175.510 -0.007 0.000 1.215 136 N CA 0.516 53.558 53.050 -0.013 0.000 0.923 136 N CB 0.244 38.717 38.487 -0.023 0.000 1.092 136 N HN 0.325 nan 8.380 nan 0.000 0.448 137 N N -0.189 118.492 118.700 -0.032 0.000 2.716 137 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 137 N C -0.004 175.496 175.510 -0.017 0.000 1.033 137 N CA 1.020 54.051 53.050 -0.031 0.000 0.727 137 N CB -0.844 37.627 38.487 -0.026 0.000 0.950 137 N HN 0.529 nan 8.380 nan 0.000 0.541 138 S N -1.822 113.866 115.700 -0.021 0.000 2.535 138 S HA 0.262 4.732 4.470 -0.000 0.000 0.214 138 S C 0.636 175.203 174.600 -0.056 0.000 0.980 138 S CA -0.386 57.805 58.200 -0.015 0.000 0.907 138 S CB 0.312 63.514 63.200 0.003 0.000 0.790 138 S HN 0.371 nan 8.310 nan 0.000 0.510 139 I N 3.396 123.924 120.570 -0.070 0.000 2.315 139 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 139 I C -1.949 174.131 176.117 -0.061 0.000 1.006 139 I CA -2.224 59.026 61.300 -0.084 0.000 1.265 139 I CB 0.713 38.650 38.000 -0.105 0.000 1.387 139 I HN 0.063 nan 8.210 nan 0.000 0.475 163 T N -1.557 112.950 114.554 -0.079 0.000 2.875 163 T HA 0.513 4.862 4.350 -0.000 0.000 0.284 163 T C -0.100 174.512 174.700 -0.148 0.000 0.995 163 T CA -0.348 61.690 62.100 -0.104 0.000 1.060 163 T CB 2.267 71.076 68.868 -0.098 0.000 0.967 163 T HN 0.075 nan 8.240 nan 0.000 0.476 164 S N 1.950 117.543 115.700 -0.177 0.000 2.442 164 S HA 0.542 5.012 4.470 -0.000 0.000 0.297 164 S C 0.167 174.590 174.600 -0.294 0.000 1.131 164 S CA -0.639 57.447 58.200 -0.192 0.000 1.092 164 S CB 0.118 63.222 63.200 -0.160 0.000 0.998 164 S HN 1.034 nan 8.310 nan 0.000 0.478 165 T N 3.235 117.612 114.554 -0.296 0.000 3.504 165 T HA 0.431 4.781 4.350 -0.000 0.000 0.286 165 T C -2.689 171.918 174.700 -0.156 0.000 1.530 165 T CA -1.347 60.430 62.100 -0.538 0.000 1.652 165 T CB 0.726 69.273 68.868 -0.534 0.000 0.895 165 T HN 0.450 nan 8.240 nan 0.000 0.674 166 P HA 0.250 nan 4.420 nan 0.000 0.274 166 P C -0.481 177.056 177.300 0.394 0.000 1.231 166 P CA -0.470 62.732 63.100 0.170 0.000 0.790 166 P CB 0.856 32.657 31.700 0.168 0.000 0.951 167 N N 1.436 120.317 118.700 0.302 0.000 2.482 167 N HA 0.258 4.998 4.740 -0.000 0.000 0.260 167 N C -0.093 175.621 175.510 0.339 0.000 1.236 167 N CA 0.394 53.594 53.050 0.251 0.000 0.938 167 N CB -0.049 38.517 38.487 0.132 0.000 1.128 167 N HN 0.423 nan 8.380 nan 0.000 0.448 168 F N -2.176 117.871 119.950 0.161 0.000 2.601 168 F HA 0.627 5.155 4.527 0.000 0.000 0.309 168 F C -0.967 174.911 175.800 0.131 0.000 1.089 168 F CA -1.226 56.875 58.000 0.169 0.000 0.940 168 F CB 0.706 39.775 39.000 0.115 0.000 1.273 168 F HN 0.009 nan 8.300 nan 0.000 0.450 169 V N 3.483 123.588 119.914 0.319 0.000 2.398 169 V HA 0.531 4.651 4.120 -0.000 0.000 0.286 169 V C -0.410 175.819 176.094 0.225 0.000 1.026 169 V CA -0.852 61.568 62.300 0.200 0.000 0.868 169 V CB 1.448 33.383 31.823 0.187 0.000 0.982 169 V HN 0.758 nan 8.190 nan 0.000 0.443 170 V N 4.490 124.502 119.914 0.164 0.000 2.394 170 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 170 V C 0.053 176.200 176.094 0.088 0.000 1.031 170 V CA -0.472 61.916 62.300 0.145 0.000 0.881 170 V CB 1.543 33.443 31.823 0.128 0.000 0.982 170 V HN 0.960 nan 8.190 nan 0.000 0.451 171 E N 4.016 124.270 120.200 0.091 0.000 2.185 171 E HA 0.560 4.910 4.350 -0.000 0.000 0.261 171 E C -1.739 174.909 176.600 0.080 0.000 0.879 171 E CA -0.487 55.949 56.400 0.059 0.000 0.756 171 E CB 2.011 31.740 29.700 0.048 0.000 1.152 171 E HN 0.489 nan 8.360 nan 0.000 0.416 172 V N 6.657 126.624 119.914 0.088 0.000 2.370 172 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 172 V C 0.008 176.167 176.094 0.108 0.000 1.023 172 V CA -0.548 61.821 62.300 0.115 0.000 0.857 172 V CB 1.228 33.182 31.823 0.218 0.000 0.985 172 V HN 0.670 nan 8.190 nan 0.000 0.443 173 I N 5.412 126.031 120.570 0.083 0.000 2.406 173 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 173 I C -0.087 176.071 176.117 0.068 0.000 0.999 173 I CA -0.829 60.516 61.300 0.075 0.000 1.124 173 I CB 1.760 39.791 38.000 0.051 0.000 1.289 173 I HN 0.370 nan 8.210 nan 0.000 0.441 174 K N 5.812 126.260 120.400 0.080 0.000 2.285 174 K HA 0.251 4.571 4.320 -0.000 0.000 0.286 174 K C 0.595 177.218 176.600 0.040 0.000 1.072 174 K CA -0.055 56.271 56.287 0.065 0.000 0.913 174 K CB 0.849 33.396 32.500 0.079 0.000 1.067 174 K HN 0.576 nan 8.250 nan 0.000 0.479 175 N N 1.654 120.369 118.700 0.025 0.000 2.132 175 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 175 N C 0.267 175.785 175.510 0.013 0.000 1.015 175 N CA 1.039 54.098 53.050 0.015 0.000 0.864 175 N CB 0.127 38.618 38.487 0.006 0.000 1.006 175 N HN 0.461 nan 8.380 nan 0.000 0.430 176 D N 0.306 120.714 120.400 0.014 0.000 2.392 176 D HA -0.073 4.567 4.640 -0.000 0.000 0.228 176 D C -0.171 176.132 176.300 0.006 0.000 1.003 176 D CA 1.115 55.120 54.000 0.008 0.000 0.917 176 D CB -0.067 40.737 40.800 0.007 0.000 0.890 176 D HN 0.291 nan 8.370 nan 0.000 0.532 177 D N -1.509 118.898 120.400 0.012 0.000 3.449 177 D HA 0.113 4.752 4.640 -0.000 0.000 0.262 177 D C 1.219 177.529 176.300 0.017 0.000 1.343 177 D CA -0.287 53.718 54.000 0.008 0.000 0.787 177 D CB -0.252 40.548 40.800 0.001 0.000 1.412 177 D HN -0.054 nan 8.370 nan 0.000 0.652 178 G N 0.871 109.680 108.800 0.016 0.000 2.807 178 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.207 178 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.207 178 G C 1.265 176.176 174.900 0.018 0.000 1.151 178 G CA 0.343 45.455 45.100 0.020 0.000 0.800 178 G HN 0.324 nan 8.290 nan 0.000 0.523 179 K N 0.039 120.446 120.400 0.013 0.000 2.103 179 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 179 K C 1.246 177.855 176.600 0.015 0.000 1.052 179 K CA 0.999 57.291 56.287 0.008 0.000 0.945 179 K CB 0.024 32.523 32.500 -0.002 0.000 0.722 179 K HN 0.524 nan 8.250 nan 0.000 0.443 180 K N -0.558 119.858 120.400 0.027 0.000 2.409 180 K HA 0.743 5.063 4.320 -0.000 0.000 0.252 180 K C -1.460 175.196 176.600 0.093 0.000 1.036 180 K CA -1.172 55.148 56.287 0.054 0.000 0.871 180 K CB 2.211 34.744 32.500 0.055 0.000 1.374 180 K HN -0.071 nan 8.250 nan 0.000 0.459 181 A N 0.516 123.415 122.820 0.131 0.000 2.606 181 A HA 0.548 4.868 4.320 -0.000 0.000 0.293 181 A C -1.993 175.662 177.584 0.120 0.000 1.082 181 A CA -0.851 51.262 52.037 0.126 0.000 0.685 181 A CB 1.569 20.601 19.000 0.053 0.000 1.284 181 A HN 0.592 nan 8.150 nan 0.000 0.408 182 L N 1.648 122.890 121.223 0.032 0.000 2.265 182 L HA 0.654 4.994 4.340 -0.000 0.000 0.288 182 L C -0.891 175.881 176.870 -0.163 0.000 1.058 182 L CA -0.017 54.671 54.840 -0.253 0.000 0.809 182 L CB 1.123 43.034 42.059 -0.246 0.000 1.179 182 L HN 0.417 nan 8.230 nan 0.000 0.429 183 V N 6.740 126.511 119.914 -0.238 0.000 2.384 183 V HA 0.450 4.569 4.120 -0.000 0.000 0.287 183 V C -0.493 175.526 176.094 -0.125 0.000 1.020 183 V CA -0.508 61.691 62.300 -0.169 0.000 0.850 183 V CB 1.478 33.133 31.823 -0.279 0.000 0.987 183 V HN 0.539 nan 8.190 nan 0.000 0.436 184 L N 4.098 125.299 121.223 -0.037 0.000 2.316 184 L HA 0.512 4.851 4.340 -0.000 0.000 0.280 184 L C -0.243 176.641 176.870 0.024 0.000 1.006 184 L CA -0.228 54.612 54.840 -0.000 0.000 0.836 184 L CB 1.419 43.489 42.059 0.018 0.000 1.221 184 L HN 0.499 nan 8.230 nan 0.000 0.418 185 D N 2.250 122.689 120.400 0.065 0.000 2.325 185 D HA 0.346 4.986 4.640 -0.000 0.000 0.251 185 D C -0.756 175.511 176.300 -0.055 0.000 1.196 185 D CA 0.016 54.054 54.000 0.064 0.000 0.866 185 D CB 0.734 41.645 40.800 0.186 0.000 1.101 185 D HN 0.480 nan 8.370 nan 0.000 0.476 186 C N 3.300 122.427 119.300 -0.289 0.000 2.630 186 C HA 0.891 5.351 4.460 -0.000 0.000 0.346 186 C C -0.248 174.459 174.990 -0.471 0.000 1.245 186 C CA -0.572 58.149 59.018 -0.495 0.000 1.804 186 C CB 1.141 28.235 27.740 -1.077 0.000 2.279 186 C HN 0.943 nan 8.230 nan 0.000 0.498 187 H N -1.840 116.987 119.070 -0.405 0.000 2.967 187 H HA 0.507 5.063 4.556 -0.001 0.000 0.318 187 H C -2.256 172.990 175.328 -0.136 0.000 1.375 187 H CA -0.684 55.244 56.048 -0.200 0.000 1.132 187 H CB 0.140 29.876 29.762 -0.043 0.000 1.848 187 H HN 0.529 nan 8.280 nan 0.000 0.524 188 Y N 1.363 121.845 120.300 0.304 0.000 2.367 188 Y HA 0.370 4.919 4.550 -0.000 0.000 0.342 188 Y C -2.186 173.852 175.900 0.230 0.000 0.979 188 Y CA -2.482 55.727 58.100 0.182 0.000 1.161 188 Y CB 1.066 39.636 38.460 0.183 0.000 1.155 188 Y HN 0.482 nan 8.280 nan 0.000 0.503 189 P HA -0.002 nan 4.420 nan 0.000 0.263 189 P C -0.160 177.257 177.300 0.195 0.000 1.195 189 P CA 0.116 63.318 63.100 0.169 0.000 0.762 189 P CB 0.622 32.316 31.700 -0.010 0.000 0.799 198 E N 0.641 120.827 120.200 -0.023 0.000 2.415 198 E HA 0.179 4.529 4.350 -0.000 0.000 0.262 198 E C 1.282 177.861 176.600 -0.035 0.000 1.038 198 E CA 0.026 56.408 56.400 -0.030 0.000 0.921 198 E CB 1.004 30.679 29.700 -0.041 0.000 0.950 198 E HN 0.286 nan 8.360 nan 0.000 0.438 199 A N 3.233 126.033 122.820 -0.034 0.000 2.019 199 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 199 A C 1.509 179.063 177.584 -0.050 0.000 1.164 199 A CA 1.771 53.788 52.037 -0.034 0.000 0.644 199 A CB -0.377 18.606 19.000 -0.029 0.000 0.805 199 A HN 0.668 nan 8.150 nan 0.000 0.449 200 E N -0.287 119.872 120.200 -0.067 0.000 2.444 200 E HA 0.195 4.544 4.350 -0.000 0.000 0.191 200 E C -0.299 176.236 176.600 -0.109 0.000 1.041 200 E CA -0.047 56.294 56.400 -0.098 0.000 0.883 200 E CB 0.067 29.691 29.700 -0.127 0.000 1.024 200 E HN 0.300 nan 8.360 nan 0.000 0.470 201 S N 1.470 117.120 115.700 -0.082 0.000 2.499 201 S HA 0.213 4.682 4.470 -0.000 0.000 0.279 201 S C -0.519 174.031 174.600 -0.084 0.000 1.219 201 S CA -0.698 57.453 58.200 -0.082 0.000 1.062 201 S CB 1.051 64.219 63.200 -0.053 0.000 0.978 201 S HN 0.196 nan 8.310 nan 0.000 0.489 202 D N 1.608 121.937 120.400 -0.118 0.000 2.228 202 D HA 0.319 4.959 4.640 -0.000 0.000 0.247 202 D C 1.093 177.330 176.300 -0.105 0.000 0.995 202 D CA -0.662 53.243 54.000 -0.157 0.000 0.903 202 D CB 1.185 41.800 40.800 -0.308 0.000 1.205 202 D HN 0.211 nan 8.370 nan 0.000 0.459 203 I N 0.632 121.186 120.570 -0.028 0.000 2.439 203 I HA -0.070 4.099 4.170 -0.000 0.000 0.251 203 I C 0.990 177.178 176.117 0.118 0.000 1.139 203 I CA 1.178 62.549 61.300 0.119 0.000 1.438 203 I CB -0.655 37.492 38.000 0.245 0.000 1.085 203 I HN 0.338 nan 8.210 nan 0.000 0.427 204 F N -0.317 119.574 119.950 -0.098 0.000 2.675 204 F HA 0.694 5.221 4.527 -0.000 0.000 0.324 204 F C -0.278 175.406 175.800 -0.192 0.000 1.106 204 F CA -1.247 56.591 58.000 -0.270 0.000 0.970 204 F CB 1.299 40.113 39.000 -0.311 0.000 1.385 204 F HN -0.145 nan 8.300 nan 0.000 0.489 205 S N 0.611 116.154 115.700 -0.263 0.000 2.588 205 S HA 0.753 5.223 4.470 -0.000 0.000 0.275 205 S C -1.271 173.339 174.600 0.016 0.000 1.130 205 S CA -0.891 57.191 58.200 -0.196 0.000 0.855 205 S CB 1.620 64.698 63.200 -0.204 0.000 1.116 205 S HN 0.771 nan 8.310 nan 0.000 0.472 206 I N 2.334 122.991 120.570 0.144 0.000 2.331 206 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 206 I C 1.045 177.265 176.117 0.171 0.000 0.998 206 I CA -0.852 60.527 61.300 0.132 0.000 1.267 206 I CB 1.209 39.249 38.000 0.068 0.000 1.386 206 I HN 0.621 nan 8.210 nan 0.000 0.476 207 R N 3.735 124.304 120.500 0.115 0.000 2.195 207 R HA 0.320 4.660 4.340 -0.000 0.000 0.197 207 R C -0.116 176.247 176.300 0.105 0.000 0.990 207 R CA 0.491 56.665 56.100 0.124 0.000 1.048 207 R CB 0.288 30.676 30.300 0.146 0.000 0.997 207 R HN 0.624 nan 8.270 nan 0.000 0.502 208 E N 0.052 120.314 120.200 0.103 0.000 2.366 208 E HA 0.449 4.798 4.350 -0.000 0.000 0.278 208 E C -1.392 175.260 176.600 0.086 0.000 0.923 208 E CA -0.647 55.816 56.400 0.104 0.000 0.761 208 E CB 3.182 32.971 29.700 0.149 0.000 1.231 208 E HN -0.276 nan 8.360 nan 0.000 0.443 209 V N 1.355 121.295 119.914 0.044 0.000 2.841 209 V HA 0.718 4.838 4.120 -0.000 0.000 0.310 209 V C -0.608 175.443 176.094 -0.071 0.000 1.090 209 V CA -0.553 61.726 62.300 -0.035 0.000 0.930 209 V CB 1.863 33.651 31.823 -0.058 0.000 1.014 209 V HN 0.895 nan 8.190 nan 0.000 0.425 210 S N 2.827 118.414 115.700 -0.188 0.000 2.615 210 S HA 0.755 5.225 4.470 -0.000 0.000 0.268 210 S C -1.580 172.807 174.600 -0.356 0.000 1.146 210 S CA -0.732 57.358 58.200 -0.183 0.000 0.818 210 S CB 1.367 64.515 63.200 -0.086 0.000 1.111 210 S HN 0.290 nan 8.310 nan 0.000 0.465 211 F N 1.558 121.478 119.950 -0.049 0.000 2.420 211 F HA 0.687 5.214 4.527 -0.001 0.000 0.342 211 F C 0.693 176.421 175.800 -0.120 0.000 1.113 211 F CA -0.061 57.899 58.000 -0.067 0.000 1.059 211 F CB 1.753 40.738 39.000 -0.024 0.000 1.128 211 F HN 0.466 nan 8.300 nan 0.000 0.475 212 Q N 0.929 120.743 119.800 0.024 0.000 2.451 212 Q HA 0.399 4.739 4.340 -0.000 0.000 0.281 212 Q C -0.817 175.178 176.000 -0.010 0.000 1.099 212 Q CA -0.929 54.828 55.803 -0.077 0.000 0.806 212 Q CB 2.257 30.844 28.738 -0.252 0.000 1.419 212 Q HN 0.669 nan 8.270 nan 0.000 0.427 213 S N -0.385 115.304 115.700 -0.018 0.000 2.545 213 S HA 0.351 4.821 4.470 -0.000 0.000 0.275 213 S C 0.331 174.928 174.600 -0.006 0.000 1.299 213 S CA -0.546 57.655 58.200 0.001 0.000 1.048 213 S CB 0.455 63.657 63.200 0.003 0.000 0.938 213 S HN 0.574 nan 8.310 nan 0.000 0.496 214 T N -0.212 114.346 114.554 0.007 0.000 2.928 214 T HA 0.436 4.785 4.350 -0.000 0.000 0.305 214 T C 1.289 175.993 174.700 0.008 0.000 1.035 214 T CA -0.052 62.053 62.100 0.008 0.000 1.145 214 T CB -0.196 68.683 68.868 0.017 0.000 0.963 214 T HN 2.121 nan 8.240 nan 0.000 0.545 215 G N 1.757 110.562 108.800 0.009 0.000 2.356 215 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.296 215 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.296 215 G C -0.123 174.785 174.900 0.014 0.000 1.022 215 G CA 0.540 45.648 45.100 0.014 0.000 0.961 215 G HN 1.187 nan 8.290 nan 0.000 0.510 216 E N -0.428 119.778 120.200 0.011 0.000 2.349 216 E HA 0.504 4.854 4.350 -0.000 0.000 0.262 216 E C 2.070 178.687 176.600 0.029 0.000 1.088 216 E CA 0.141 56.551 56.400 0.016 0.000 0.899 216 E CB 0.487 30.192 29.700 0.007 0.000 1.044 216 E HN 0.456 nan 8.360 nan 0.000 0.420 217 S N 2.765 118.485 115.700 0.034 0.000 2.369 217 S HA -0.259 4.210 4.470 -0.000 0.000 0.225 217 S C 0.727 175.361 174.600 0.057 0.000 1.043 217 S CA 1.529 59.753 58.200 0.041 0.000 1.074 217 S CB -0.113 63.112 63.200 0.041 0.000 0.962 217 S HN 0.669 nan 8.310 nan 0.000 0.433 218 E N -1.930 118.315 120.200 0.075 0.000 2.409 218 E HA 0.161 4.511 4.350 -0.000 0.000 0.280 218 E C -1.661 175.043 176.600 0.174 0.000 1.079 218 E CA -0.941 55.531 56.400 0.120 0.000 0.840 218 E CB 0.378 30.148 29.700 0.115 0.000 1.309 218 E HN 0.326 nan 8.360 nan 0.000 0.447 219 W N 4.206 125.518 121.300 0.020 0.000 2.589 219 W HA -0.069 4.590 4.660 -0.001 0.000 0.350 219 W C -0.294 176.237 176.519 0.021 0.000 1.201 219 W CA 0.900 58.258 57.345 0.021 0.000 1.225 219 W CB 0.008 29.477 29.460 0.014 0.000 1.226 219 W HN 0.426 nan 8.180 nan 0.000 0.578 220 K N 5.515 126.034 120.400 0.198 0.000 2.363 220 K HA -0.037 4.283 4.320 -0.000 0.000 0.289 220 K C 1.041 177.826 176.600 0.308 0.000 1.063 220 K CA -0.088 56.310 56.287 0.185 0.000 0.967 220 K CB 0.473 33.015 32.500 0.072 0.000 0.987 220 K HN 0.368 nan 8.250 nan 0.000 0.473 221 D N 1.979 122.537 120.400 0.264 0.000 2.264 221 D HA -0.119 4.520 4.640 -0.000 0.000 0.208 221 D C 1.259 177.653 176.300 0.157 0.000 0.966 221 D CA 1.399 55.527 54.000 0.214 0.000 0.864 221 D CB 0.271 41.138 40.800 0.111 0.000 0.933 221 D HN 0.689 nan 8.370 nan 0.000 0.499 222 T N -2.222 112.411 114.554 0.131 0.000 3.129 222 T HA 0.047 4.397 4.350 -0.000 0.000 0.251 222 T C 0.652 175.428 174.700 0.127 0.000 1.117 222 T CA -0.321 61.845 62.100 0.110 0.000 1.034 222 T CB -0.270 68.648 68.868 0.083 0.000 0.968 222 T HN -0.010 nan 8.240 nan 0.000 0.526 223 N N 1.176 119.963 118.700 0.144 0.000 2.499 223 N HA 0.255 4.995 4.740 -0.000 0.000 0.281 223 N C -1.093 174.531 175.510 0.189 0.000 1.098 223 N CA -0.786 52.355 53.050 0.153 0.000 0.979 223 N CB 0.605 39.154 38.487 0.103 0.000 1.121 223 N HN 0.251 nan 8.380 nan 0.000 0.466 224 Y N 2.142 122.508 120.300 0.110 0.000 2.721 224 Y HA -0.063 4.486 4.550 -0.001 0.000 0.329 224 Y C -0.215 175.760 175.900 0.126 0.000 1.211 224 Y CA 0.470 58.637 58.100 0.112 0.000 1.512 224 Y CB 0.335 38.856 38.460 0.101 0.000 1.249 224 Y HN 0.336 nan 8.280 nan 0.000 0.549 225 T N 8.696 122.912 114.554 -0.564 0.000 2.815 225 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 225 T C -1.219 173.139 174.700 -0.570 0.000 1.000 225 T CA -0.632 61.276 62.100 -0.320 0.000 0.958 225 T CB 0.690 69.560 68.868 0.004 0.000 0.944 225 T HN 0.554 nan 8.240 nan 0.000 0.442 226 L N 4.741 125.784 121.223 -0.299 0.000 2.278 226 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 226 L C 0.249 177.111 176.870 -0.013 0.000 1.072 226 L CA -0.263 54.513 54.840 -0.106 0.000 0.819 226 L CB 0.328 42.466 42.059 0.131 0.000 1.176 226 L HN 0.483 nan 8.230 nan 0.000 0.435 227 N N 2.224 120.918 118.700 -0.009 0.000 2.488 227 N HA 0.055 4.795 4.740 -0.000 0.000 0.274 227 N C 0.781 176.334 175.510 0.071 0.000 1.111 227 N CA 0.576 53.642 53.050 0.027 0.000 0.974 227 N CB 1.549 40.041 38.487 0.008 0.000 1.089 227 N HN 0.790 nan 8.380 nan 0.000 0.465 228 T N -0.239 114.371 114.554 0.094 0.000 3.148 228 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 228 T C 0.857 175.596 174.700 0.064 0.000 1.134 228 T CA 0.225 62.401 62.100 0.127 0.000 1.051 228 T CB 0.136 69.136 68.868 0.219 0.000 0.959 228 T HN 0.325 nan 8.240 nan 0.000 0.525 229 D N 2.634 123.061 120.400 0.045 0.000 2.137 229 D HA -0.082 4.558 4.640 -0.000 0.000 0.189 229 D C 1.300 177.624 176.300 0.040 0.000 0.998 229 D CA 1.482 55.498 54.000 0.027 0.000 0.839 229 D CB -0.457 40.358 40.800 0.025 0.000 0.962 229 D HN 0.407 nan 8.370 nan 0.000 0.446 230 S N -0.000 115.729 115.700 0.048 0.000 2.519 230 S HA 0.231 4.701 4.470 -0.000 0.000 0.245 230 S C 0.103 174.740 174.600 0.061 0.000 1.152 230 S CA -0.512 57.716 58.200 0.048 0.000 1.175 230 S CB 0.045 63.261 63.200 0.027 0.000 0.829 230 S HN 0.068 nan 8.310 nan 0.000 0.472 231 L N 2.605 123.887 121.223 0.099 0.000 2.375 231 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 231 L C 0.324 177.290 176.870 0.161 0.000 1.107 231 L CA -0.235 54.686 54.840 0.135 0.000 0.806 231 L CB 0.585 42.757 42.059 0.190 0.000 1.146 231 L HN 0.162 nan 8.230 nan 0.000 0.447 232 D N 3.155 123.630 120.400 0.124 0.000 2.487 232 D HA -0.174 4.466 4.640 -0.000 0.000 0.243 232 D C 0.384 176.850 176.300 0.277 0.000 1.154 232 D CA 0.079 54.137 54.000 0.097 0.000 0.876 232 D CB 0.518 41.367 40.800 0.082 0.000 1.161 232 D HN 0.508 nan 8.370 nan 0.000 0.478 233 W N 3.398 124.724 121.300 0.044 0.000 2.363 233 W HA -0.128 4.533 4.660 0.000 0.000 0.296 233 W C 2.353 178.923 176.519 0.084 0.000 1.212 233 W CA 0.838 58.214 57.345 0.051 0.000 1.260 233 W CB -1.430 28.033 29.460 0.005 0.000 1.131 233 W HN 0.628 nan 8.180 nan 0.000 0.530 234 A N -0.205 122.789 122.820 0.290 0.000 1.969 234 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 234 A C 2.017 179.722 177.584 0.202 0.000 1.169 234 A CA 1.473 53.613 52.037 0.171 0.000 0.635 234 A CB -0.799 18.297 19.000 0.160 0.000 0.810 234 A HN 0.197 nan 8.150 nan 0.000 0.445 235 L N -1.761 119.615 121.223 0.256 0.000 2.072 235 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 235 L C 2.216 179.221 176.870 0.225 0.000 1.079 235 L CA 2.114 57.107 54.840 0.255 0.000 0.752 235 L CB -0.948 41.226 42.059 0.192 0.000 0.906 235 L HN 0.483 nan 8.230 nan 0.000 0.436 236 Y N 0.665 121.037 120.300 0.120 0.000 2.145 236 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 236 Y C 2.261 178.182 175.900 0.034 0.000 1.145 236 Y CA 2.147 60.291 58.100 0.074 0.000 1.148 236 Y CB -0.312 38.185 38.460 0.063 0.000 0.981 236 Y HN 0.333 nan 8.280 nan 0.000 0.507 237 D N -1.033 119.434 120.400 0.112 0.000 2.149 237 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 237 D C 2.027 178.264 176.300 -0.105 0.000 0.990 237 D CA 1.673 55.646 54.000 -0.046 0.000 0.839 237 D CB -0.506 40.238 40.800 -0.092 0.000 0.948 237 D HN 0.528 nan 8.370 nan 0.000 0.460 238 H N 0.267 119.354 119.070 0.028 0.000 2.423 238 H HA 0.031 4.586 4.556 -0.001 0.000 0.297 238 H C 2.464 177.809 175.328 0.028 0.000 1.075 238 H CA 0.462 56.532 56.048 0.036 0.000 1.342 238 H CB -0.130 29.656 29.762 0.041 0.000 1.395 238 H HN 0.184 nan 8.280 nan 0.000 0.530 239 L N -0.189 121.071 121.223 0.061 0.000 2.056 239 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 239 L C 2.581 179.458 176.870 0.012 0.000 1.078 239 L CA 0.704 55.542 54.840 -0.002 0.000 0.749 239 L CB -0.254 41.724 42.059 -0.134 0.000 0.901 239 L HN 0.185 nan 8.230 nan 0.000 0.433 240 M N -0.680 118.837 119.600 -0.138 0.000 2.159 240 M HA -0.184 4.295 4.480 -0.000 0.000 0.263 240 M C 1.782 178.108 176.300 0.044 0.000 1.063 240 M CA 1.546 56.793 55.300 -0.089 0.000 1.110 240 M CB -1.046 31.424 32.600 -0.217 0.000 1.374 240 M HN 0.201 nan 8.290 nan 0.000 0.411 241 D N -0.268 120.170 120.400 0.063 0.000 2.117 241 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 241 D C 1.777 178.156 176.300 0.132 0.000 0.982 241 D CA 0.863 54.919 54.000 0.094 0.000 0.828 241 D CB -0.437 40.433 40.800 0.116 0.000 0.967 241 D HN 0.251 nan 8.370 nan 0.000 0.464 242 F N 1.404 121.376 119.950 0.037 0.000 2.095 242 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 242 F C 2.130 177.944 175.800 0.023 0.000 1.104 242 F CA 1.213 59.231 58.000 0.029 0.000 1.232 242 F CB -0.287 38.726 39.000 0.021 0.000 0.987 242 F HN -0.105 nan 8.300 nan 0.000 0.475 243 L N -0.391 120.917 121.223 0.141 0.000 2.017 243 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 243 L C 2.797 179.659 176.870 -0.013 0.000 1.073 243 L CA 1.206 56.079 54.840 0.055 0.000 0.745 243 L CB -1.231 40.925 42.059 0.161 0.000 0.894 243 L HN 0.241 nan 8.230 nan 0.000 0.432 244 A N -0.174 122.669 122.820 0.039 0.000 1.908 244 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 244 A C 1.836 179.404 177.584 -0.026 0.000 1.181 244 A CA 2.058 54.115 52.037 0.034 0.000 0.627 244 A CB -0.568 18.467 19.000 0.058 0.000 0.818 244 A HN 0.360 nan 8.150 nan 0.000 0.445 245 D N -0.929 119.425 120.400 -0.076 0.000 2.309 245 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 245 D C 1.597 177.796 176.300 -0.168 0.000 0.968 245 D CA 0.873 54.803 54.000 -0.116 0.000 0.882 245 D CB -0.123 40.591 40.800 -0.143 0.000 0.918 245 D HN 0.395 nan 8.370 nan 0.000 0.503 246 R N -1.207 119.174 120.500 -0.198 0.000 2.468 246 R HA 0.302 4.642 4.340 -0.000 0.000 0.280 246 R C 1.112 177.341 176.300 -0.118 0.000 0.963 246 R CA 0.394 56.373 56.100 -0.201 0.000 1.083 246 R CB 0.751 30.895 30.300 -0.259 0.000 1.200 246 R HN 0.098 nan 8.270 nan 0.000 0.541 247 G N -0.161 108.605 108.800 -0.056 0.000 2.175 247 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.244 247 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.244 247 G C 0.046 174.945 174.900 -0.002 0.000 0.982 247 G CA 0.057 45.186 45.100 0.049 0.000 0.641 247 G HN 0.146 nan 8.290 nan 0.000 0.527 248 V N 3.100 122.931 119.914 -0.139 0.000 2.258 248 V HA 0.507 4.627 4.120 -0.000 0.000 0.258 248 V C 0.181 176.286 176.094 0.019 0.000 1.121 248 V CA 0.114 62.199 62.300 -0.359 0.000 0.942 248 V CB 0.405 32.000 31.823 -0.381 0.000 1.170 248 V HN 0.565 nan 8.190 nan 0.000 0.487 249 D N 1.632 122.132 120.400 0.166 0.000 2.689 249 D HA 0.226 4.865 4.640 -0.000 0.000 0.255 249 D C 0.710 177.261 176.300 0.419 0.000 1.113 249 D CA -1.011 53.175 54.000 0.310 0.000 1.115 249 D CB 0.635 41.551 40.800 0.193 0.000 1.334 249 D HN 0.063 nan 8.370 nan 0.000 0.621 250 N N -1.287 117.627 118.700 0.358 0.000 2.205 250 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 250 N C 1.247 176.880 175.510 0.205 0.000 1.015 250 N CA 1.533 54.766 53.050 0.303 0.000 0.862 250 N CB -0.078 38.509 38.487 0.167 0.000 0.986 250 N HN 0.381 nan 8.380 nan 0.000 0.429 251 T N 0.427 115.083 114.554 0.170 0.000 2.777 251 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 251 T C 1.482 176.240 174.700 0.095 0.000 1.040 251 T CA 0.738 62.907 62.100 0.116 0.000 1.141 251 T CB -0.374 68.563 68.868 0.115 0.000 0.868 251 T HN 0.232 nan 8.240 nan 0.000 0.444 252 F N 2.424 122.366 119.950 -0.014 0.000 2.069 252 F HA -0.048 4.479 4.527 -0.001 0.000 0.298 252 F C 2.453 178.114 175.800 -0.231 0.000 1.113 252 F CA 1.199 59.116 58.000 -0.138 0.000 1.214 252 F CB -0.700 38.195 39.000 -0.175 0.000 0.978 252 F HN 0.137 nan 8.300 nan 0.000 0.474 253 A N -0.383 122.365 122.820 -0.119 0.000 1.972 253 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 253 A C 2.161 179.701 177.584 -0.075 0.000 1.169 253 A CA 1.910 53.826 52.037 -0.201 0.000 0.635 253 A CB -1.141 17.949 19.000 0.149 0.000 0.810 253 A HN 0.595 nan 8.150 nan 0.000 0.446 254 D N -0.411 119.969 120.400 -0.033 0.000 2.103 254 D HA -0.137 4.502 4.640 -0.000 0.000 0.199 254 D C 1.775 177.984 176.300 -0.151 0.000 0.978 254 D CA 1.407 55.387 54.000 -0.033 0.000 0.829 254 D CB -0.116 40.689 40.800 0.009 0.000 0.981 254 D HN 0.622 nan 8.370 nan 0.000 0.464 255 E N -0.010 120.058 120.200 -0.219 0.000 2.150 255 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 255 E C 2.099 178.462 176.600 -0.395 0.000 0.985 255 E CA 0.217 56.463 56.400 -0.258 0.000 0.814 255 E CB -0.014 29.545 29.700 -0.235 0.000 0.752 255 E HN 0.180 nan 8.360 nan 0.000 0.466 256 L N 0.668 121.514 121.223 -0.629 0.000 2.083 256 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 256 L C 2.116 178.666 176.870 -0.534 0.000 1.083 256 L CA 1.361 55.751 54.840 -0.751 0.000 0.752 256 L CB -0.273 41.127 42.059 -1.097 0.000 0.899 256 L HN -0.059 nan 8.230 nan 0.000 0.433 257 V N -0.518 119.155 119.914 -0.401 0.000 2.407 257 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 257 V C 2.575 178.518 176.094 -0.251 0.000 1.055 257 V CA 1.659 63.739 62.300 -0.368 0.000 1.049 257 V CB -0.566 31.055 31.823 -0.337 0.000 0.662 257 V HN 0.403 nan 8.190 nan 0.000 0.455 258 E N -0.056 120.024 120.200 -0.200 0.000 2.047 258 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 258 E C 1.911 178.450 176.600 -0.102 0.000 0.987 258 E CA 1.057 57.383 56.400 -0.122 0.000 0.799 258 E CB -0.461 29.181 29.700 -0.096 0.000 0.752 258 E HN 0.441 nan 8.360 nan 0.000 0.449 259 L N 0.134 121.271 121.223 -0.142 0.000 1.994 259 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 259 L C 2.263 179.112 176.870 -0.035 0.000 1.071 259 L CA 2.031 56.823 54.840 -0.080 0.000 0.745 259 L CB -1.062 40.936 42.059 -0.101 0.000 0.892 259 L HN 0.094 nan 8.230 nan 0.000 0.431 260 S N -1.663 113.965 115.700 -0.120 0.000 2.400 260 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 260 S C 1.859 176.435 174.600 -0.040 0.000 1.025 260 S CA 1.806 59.983 58.200 -0.039 0.000 0.993 260 S CB -0.443 62.607 63.200 -0.251 0.000 0.808 260 S HN 0.700 nan 8.310 nan 0.000 0.478 261 T N 1.707 116.212 114.554 -0.081 0.000 2.777 261 T HA 0.070 4.420 4.350 -0.000 0.000 0.266 261 T C 2.087 176.811 174.700 0.040 0.000 1.040 261 T CA 1.234 63.294 62.100 -0.066 0.000 1.141 261 T CB -0.618 68.226 68.868 -0.039 0.000 0.868 261 T HN 0.509 nan 8.240 nan 0.000 0.444 262 A N 1.235 124.105 122.820 0.083 0.000 1.902 262 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 262 A C 2.300 179.956 177.584 0.120 0.000 1.181 262 A CA 1.098 53.218 52.037 0.139 0.000 0.623 262 A CB -0.834 18.211 19.000 0.075 0.000 0.818 262 A HN 0.459 nan 8.150 nan 0.000 0.443 263 L N -0.791 120.479 121.223 0.079 0.000 2.083 263 L HA -0.204 4.135 4.340 -0.000 0.000 0.209 263 L C 2.673 179.582 176.870 0.066 0.000 1.083 263 L CA 1.729 56.616 54.840 0.079 0.000 0.752 263 L CB -0.487 41.630 42.059 0.096 0.000 0.899 263 L HN 0.505 nan 8.230 nan 0.000 0.433 264 E N -0.188 120.020 120.200 0.013 0.000 2.058 264 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 264 E C 2.178 178.770 176.600 -0.013 0.000 0.997 264 E CA 1.651 58.019 56.400 -0.053 0.000 0.801 264 E CB -0.113 29.473 29.700 -0.189 0.000 0.746 264 E HN 0.415 nan 8.360 nan 0.000 0.450 265 H N -0.031 119.081 119.070 0.070 0.000 2.293 265 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 265 H C 2.115 177.533 175.328 0.151 0.000 1.082 265 H CA 1.716 57.836 56.048 0.119 0.000 1.308 265 H CB -0.149 29.656 29.762 0.072 0.000 1.375 265 H HN 0.262 nan 8.280 nan 0.000 0.495 266 Q N 0.866 120.800 119.800 0.223 0.000 2.096 266 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 266 Q C 2.068 178.145 176.000 0.128 0.000 0.982 266 Q CA 1.178 57.066 55.803 0.141 0.000 0.850 266 Q CB -0.205 28.590 28.738 0.095 0.000 0.901 266 Q HN 0.656 nan 8.270 nan 0.000 0.422 267 E N -0.776 119.503 120.200 0.132 0.000 2.285 267 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 267 E C 1.658 178.375 176.600 0.194 0.000 0.997 267 E CA 0.239 56.714 56.400 0.125 0.000 0.845 267 E CB -0.065 29.687 29.700 0.086 0.000 0.782 267 E HN 0.307 nan 8.360 nan 0.000 0.491 268 Y N 1.449 121.803 120.300 0.092 0.000 2.163 268 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 268 Y C 1.840 177.852 175.900 0.186 0.000 1.136 268 Y CA 1.182 59.364 58.100 0.138 0.000 1.147 268 Y CB -0.207 38.313 38.460 0.100 0.000 0.987 268 Y HN -0.080 nan 8.280 nan 0.000 0.509 269 I N -0.551 120.047 120.570 0.047 0.000 2.163 269 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 269 I C 2.179 178.255 176.117 -0.069 0.000 1.085 269 I CA 2.011 63.266 61.300 -0.075 0.000 1.347 269 I CB -0.768 37.241 38.000 0.015 0.000 1.044 269 I HN 0.194 nan 8.210 nan 0.000 0.408 270 T N 0.826 115.388 114.554 0.014 0.000 2.833 270 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 270 T C 1.630 176.343 174.700 0.021 0.000 1.054 270 T CA 1.312 63.421 62.100 0.015 0.000 1.135 270 T CB -0.381 68.515 68.868 0.047 0.000 0.869 270 T HN 0.291 nan 8.240 nan 0.000 0.466 271 F N 1.772 121.670 119.950 -0.086 0.000 2.146 271 F HA 0.042 4.568 4.527 -0.000 0.000 0.298 271 F C 1.814 177.537 175.800 -0.129 0.000 1.096 271 F CA 0.958 58.907 58.000 -0.084 0.000 1.275 271 F CB -0.513 38.462 39.000 -0.041 0.000 1.008 271 F HN 0.056 nan 8.300 nan 0.000 0.480 272 L N 0.010 121.035 121.223 -0.331 0.000 2.131 272 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 272 L C 2.323 178.999 176.870 -0.323 0.000 1.092 272 L CA 1.536 56.134 54.840 -0.404 0.000 0.759 272 L CB -0.770 41.079 42.059 -0.350 0.000 0.903 272 L HN 0.202 nan 8.230 nan 0.000 0.435 273 E N 0.028 120.092 120.200 -0.228 0.000 2.072 273 E HA -0.192 4.157 4.350 -0.000 0.000 0.191 273 E C 1.660 178.160 176.600 -0.167 0.000 0.985 273 E CA 1.152 57.454 56.400 -0.163 0.000 0.801 273 E CB -0.058 29.580 29.700 -0.103 0.000 0.750 273 E HN 0.481 nan 8.360 nan 0.000 0.452 274 D N 0.835 121.123 120.400 -0.186 0.000 2.144 274 D HA -0.123 4.516 4.640 -0.000 0.000 0.200 274 D C 2.000 178.177 176.300 -0.205 0.000 0.978 274 D CA 0.557 54.465 54.000 -0.154 0.000 0.833 274 D CB -0.112 40.616 40.800 -0.120 0.000 0.961 274 D HN 0.057 nan 8.370 nan 0.000 0.470 275 L N 1.477 122.458 121.223 -0.403 0.000 2.027 275 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 275 L C 2.175 178.875 176.870 -0.283 0.000 1.074 275 L CA 1.741 56.326 54.840 -0.426 0.000 0.745 275 L CB -0.511 41.133 42.059 -0.693 0.000 0.898 275 L HN -0.151 nan 8.230 nan 0.000 0.433 276 K N -1.351 118.879 120.400 -0.283 0.000 2.063 276 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 276 K C 2.333 178.851 176.600 -0.136 0.000 1.048 276 K CA 1.698 57.850 56.287 -0.225 0.000 0.928 276 K CB -0.321 32.077 32.500 -0.170 0.000 0.713 276 K HN 0.381 nan 8.250 nan 0.000 0.442 277 S N -0.234 115.410 115.700 -0.092 0.000 2.382 277 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 277 S C 1.716 176.309 174.600 -0.011 0.000 1.027 277 S CA 1.080 59.254 58.200 -0.044 0.000 0.991 277 S CB -0.457 62.727 63.200 -0.027 0.000 0.823 277 S HN 0.467 nan 8.310 nan 0.000 0.469 278 F N 2.002 121.860 119.950 -0.153 0.000 2.102 278 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 278 F C 2.085 177.808 175.800 -0.129 0.000 1.105 278 F CA 1.632 59.554 58.000 -0.129 0.000 1.239 278 F CB -0.563 38.347 39.000 -0.150 0.000 0.991 278 F HN 0.070 nan 8.300 nan 0.000 0.474 279 V N 0.434 120.264 119.914 -0.140 0.000 2.548 279 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 279 V C 2.386 178.365 176.094 -0.193 0.000 1.055 279 V CA 1.987 64.136 62.300 -0.252 0.000 1.065 279 V CB -0.745 30.875 31.823 -0.338 0.000 0.681 279 V HN 0.289 nan 8.190 nan 0.000 0.462 280 K N 1.164 121.503 120.400 -0.103 0.000 2.148 280 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 280 K C 1.242 177.880 176.600 0.064 0.000 1.050 280 K CA 0.976 57.281 56.287 0.029 0.000 0.942 280 K CB -0.082 32.414 32.500 -0.006 0.000 0.724 280 K HN 0.628 nan 8.250 nan 0.000 0.446 281 S N 1.046 116.718 115.700 -0.048 0.000 2.576 281 S HA 0.090 4.560 4.470 -0.000 0.000 0.276 281 S C -0.417 174.163 174.600 -0.033 0.000 1.339 281 S CA -0.741 57.423 58.200 -0.061 0.000 1.039 281 S CB 0.947 64.079 63.200 -0.114 0.000 0.902 281 S HN 0.414 nan 8.310 nan 0.000 0.516 282 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 282 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 282 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 282 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481